REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ibk_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.893 174.900 -0.012 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 N N 0.681 119.372 118.700 -0.015 0.000 3.587 3 N HA 0.599 5.339 4.740 -0.000 0.000 0.339 3 N C -0.566 174.916 175.510 -0.046 0.000 1.636 3 N CA -0.769 52.263 53.050 -0.031 0.000 0.788 3 N CB 0.517 38.988 38.487 -0.026 0.000 2.205 3 N HN 0.504 nan 8.380 nan 0.000 0.600 4 K N -0.179 120.175 120.400 -0.077 0.000 7.179 4 K HA -0.150 4.170 4.320 -0.000 0.000 0.702 4 K C -0.043 176.477 176.600 -0.133 0.000 2.556 4 K CA 0.426 56.642 56.287 -0.118 0.000 1.884 4 K CB -0.924 31.533 32.500 -0.071 0.000 2.172 4 K HN 0.567 nan 8.250 nan 0.000 0.261 5 I N -0.111 120.339 120.570 -0.200 0.000 2.968 5 I HA 0.197 4.367 4.170 -0.000 0.000 0.200 5 I C 0.787 176.832 176.117 -0.120 0.000 1.327 5 I CA 0.017 61.227 61.300 -0.149 0.000 0.725 5 I CB 0.018 37.901 38.000 -0.195 0.000 1.758 5 I HN 0.583 nan 8.210 nan 0.000 0.997 6 H N 2.129 121.091 119.070 -0.179 0.000 2.581 6 H HA 0.357 4.913 4.556 -0.000 0.000 0.308 6 H C -1.942 173.274 175.328 -0.187 0.000 1.040 6 H CA -2.104 53.767 56.048 -0.296 0.000 1.231 6 H CB 1.327 30.913 29.762 -0.294 0.000 1.396 6 H HN 0.374 nan 8.280 nan 0.000 0.467 7 P HA -0.260 nan 4.420 nan 0.000 0.217 7 P C 1.237 178.641 177.300 0.174 0.000 1.148 7 P CA 1.423 64.579 63.100 0.093 0.000 0.834 7 P CB 0.704 32.431 31.700 0.043 0.000 0.783 8 I N -0.106 120.638 120.570 0.290 0.000 2.130 8 I HA -0.096 4.074 4.170 -0.000 0.000 0.234 8 I C 2.830 178.885 176.117 -0.104 0.000 1.067 8 I CA 1.670 63.024 61.300 0.091 0.000 1.339 8 I CB -1.347 36.685 38.000 0.053 0.000 1.073 8 I HN -0.018 nan 8.210 nan 0.000 0.405 9 G N 0.542 109.197 108.800 -0.241 0.000 2.475 9 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 9 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 9 G C 1.580 176.425 174.900 -0.091 0.000 1.125 9 G CA 0.652 45.598 45.100 -0.256 0.000 0.755 9 G HN 0.331 nan 8.290 nan 0.000 0.565 10 F N 0.848 120.726 119.950 -0.119 0.000 2.259 10 F HA 0.203 4.730 4.527 -0.000 0.000 0.298 10 F C 2.525 178.272 175.800 -0.089 0.000 1.088 10 F CA 0.892 58.837 58.000 -0.092 0.000 1.358 10 F CB 0.072 39.028 39.000 -0.073 0.000 1.040 10 F HN 0.024 nan 8.300 nan 0.000 0.505 11 R N -0.356 120.010 120.500 -0.224 0.000 2.290 11 R HA 0.155 4.495 4.340 -0.000 0.000 0.197 11 R C 2.179 178.316 176.300 -0.271 0.000 0.913 11 R CA 0.010 55.932 56.100 -0.297 0.000 1.040 11 R CB -0.156 30.072 30.300 -0.120 0.000 0.992 11 R HN 0.315 nan 8.270 nan 0.000 0.500 12 L N 0.119 121.144 121.223 -0.329 0.000 2.198 12 L HA -0.296 4.044 4.340 -0.000 0.000 0.218 12 L C 2.096 178.673 176.870 -0.489 0.000 1.084 12 L CA 1.732 56.244 54.840 -0.546 0.000 0.779 12 L CB -0.516 41.086 42.059 -0.761 0.000 0.890 12 L HN 0.412 nan 8.230 nan 0.000 0.439 13 G N -0.550 108.102 108.800 -0.247 0.000 2.433 13 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 13 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 13 G C 0.897 175.804 174.900 0.011 0.000 1.186 13 G CA 0.618 45.705 45.100 -0.023 0.000 0.779 13 G HN 0.172 nan 8.290 nan 0.000 0.543 14 I N -0.697 119.832 120.570 -0.068 0.000 3.522 14 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 14 I C 1.398 177.489 176.117 -0.043 0.000 1.147 14 I CA 0.076 61.357 61.300 -0.031 0.000 1.032 14 I CB 0.177 38.155 38.000 -0.037 0.000 1.337 14 I HN 0.302 nan 8.210 nan 0.000 0.496 15 T N 0.346 114.893 114.554 -0.011 0.000 3.390 15 T HA -0.266 4.084 4.350 -0.000 0.000 0.385 15 T C 0.244 174.938 174.700 -0.010 0.000 0.768 15 T CA 0.883 62.985 62.100 0.003 0.000 1.948 15 T CB -1.118 67.761 68.868 0.017 0.000 1.746 15 T HN 0.774 nan 8.240 nan 0.000 0.630 16 R N 0.031 120.517 120.500 -0.024 0.000 3.963 16 R HA 0.211 4.551 4.340 -0.000 0.000 0.314 16 R C -1.662 174.597 176.300 -0.068 0.000 0.853 16 R CA -0.297 55.771 56.100 -0.054 0.000 1.136 16 R CB 0.435 30.673 30.300 -0.103 0.000 1.382 16 R HN 0.342 nan 8.270 nan 0.000 0.465 17 D N 2.107 122.521 120.400 0.024 0.000 2.383 17 D HA 0.207 4.847 4.640 -0.000 0.000 0.248 17 D C 0.295 176.675 176.300 0.133 0.000 1.170 17 D CA -0.016 54.085 54.000 0.168 0.000 0.977 17 D CB 0.657 41.570 40.800 0.188 0.000 1.120 17 D HN 0.260 nan 8.370 nan 0.000 0.481 18 W N 0.354 121.635 121.300 -0.032 0.000 2.137 18 W HA 0.021 4.681 4.660 0.000 0.000 0.344 18 W C 0.860 177.364 176.519 -0.025 0.000 1.286 18 W CA -0.148 57.171 57.345 -0.043 0.000 1.240 18 W CB 0.450 29.869 29.460 -0.069 0.000 1.141 18 W HN 0.270 nan 8.180 nan 0.000 0.579 19 E N 1.337 121.628 120.200 0.151 0.000 2.338 19 E HA 0.098 4.448 4.350 -0.000 0.000 0.231 19 E C -0.226 176.464 176.600 0.150 0.000 1.231 19 E CA 0.049 56.509 56.400 0.099 0.000 1.490 19 E CB 0.305 30.026 29.700 0.036 0.000 1.360 19 E HN 0.227 nan 8.360 nan 0.000 0.435 20 S N 1.335 117.154 115.700 0.198 0.000 2.308 20 S HA -0.024 4.446 4.470 -0.000 0.000 0.238 20 S C -1.161 173.488 174.600 0.081 0.000 0.648 20 S CA -0.793 57.549 58.200 0.236 0.000 0.814 20 S CB -0.144 63.231 63.200 0.292 0.000 1.310 20 S HN 0.419 nan 8.310 nan 0.000 0.428 21 R N 3.788 124.353 120.500 0.108 0.000 3.050 21 R HA 0.391 4.731 4.340 -0.000 0.000 0.275 21 R C -0.543 175.769 176.300 0.020 0.000 1.373 21 R CA -0.720 55.347 56.100 -0.056 0.000 1.612 21 R CB -0.014 30.294 30.300 0.013 0.000 1.218 21 R HN 0.534 nan 8.270 nan 0.000 0.621 22 W N 2.023 123.297 121.300 -0.043 0.000 2.424 22 W HA 0.292 4.952 4.660 -0.000 0.000 0.318 22 W C -1.428 175.081 176.519 -0.016 0.000 1.016 22 W CA -2.183 55.149 57.345 -0.020 0.000 1.268 22 W CB -0.148 29.287 29.460 -0.042 0.000 1.297 22 W HN 0.254 nan 8.180 nan 0.000 0.428 23 Y N 4.030 124.367 120.300 0.061 0.000 2.465 23 Y HA 0.372 4.922 4.550 -0.000 0.000 0.331 23 Y C 0.061 176.066 175.900 0.176 0.000 1.102 23 Y CA 0.910 59.024 58.100 0.024 0.000 1.358 23 Y CB 0.705 39.163 38.460 -0.002 0.000 1.213 23 Y HN 0.582 nan 8.280 nan 0.000 0.525 24 A N 3.878 126.575 122.820 -0.206 0.000 4.069 24 A HA 0.994 5.314 4.320 -0.000 0.000 0.188 24 A C -0.327 177.183 177.584 -0.124 0.000 0.718 24 A CA -0.331 51.769 52.037 0.106 0.000 0.753 24 A CB 0.744 19.971 19.000 0.377 0.000 1.566 24 A HN 1.181 nan 8.150 nan 0.000 0.836 25 G N -1.557 107.303 108.800 0.100 0.000 2.519 25 G HA2 0.450 4.410 3.960 -0.000 0.000 0.292 25 G HA3 0.450 4.410 3.960 -0.000 0.000 0.292 25 G C -0.101 174.844 174.900 0.075 0.000 1.507 25 G CA 0.142 45.266 45.100 0.039 0.000 0.806 25 G HN 0.558 nan 8.290 nan 0.000 0.523 26 K N 0.343 120.746 120.400 0.005 0.000 2.298 26 K HA -0.330 3.990 4.320 -0.000 0.000 0.206 26 K C 2.040 178.664 176.600 0.041 0.000 0.807 26 K CA 2.341 58.626 56.287 -0.002 0.000 1.023 26 K CB -0.753 31.749 32.500 0.002 0.000 1.086 26 K HN 0.654 nan 8.250 nan 0.000 0.566 27 K N 1.383 121.825 120.400 0.070 0.000 2.442 27 K HA -0.145 4.175 4.320 -0.000 0.000 0.199 27 K C 1.854 178.549 176.600 0.158 0.000 1.044 27 K CA 1.305 57.650 56.287 0.097 0.000 0.941 27 K CB 0.026 32.582 32.500 0.093 0.000 0.759 27 K HN 0.438 nan 8.250 nan 0.000 0.472 28 Q N -2.017 117.889 119.800 0.177 0.000 2.784 28 Q HA 0.148 4.488 4.340 -0.000 0.000 0.207 28 Q C 0.229 176.363 176.000 0.224 0.000 1.021 28 Q CA -0.483 55.473 55.803 0.254 0.000 0.417 28 Q CB -0.063 28.835 28.738 0.267 0.000 4.567 28 Q HN -0.017 nan 8.270 nan 0.000 0.306 29 Y N 1.115 121.505 120.300 0.150 0.000 2.709 29 Y HA -0.517 4.033 4.550 -0.000 0.000 0.481 29 Y C 2.108 178.117 175.900 0.182 0.000 1.059 29 Y CA 3.326 61.558 58.100 0.220 0.000 3.016 29 Y CB -1.066 37.422 38.460 0.045 0.000 1.024 29 Y HN 0.491 nan 8.280 nan 0.000 0.589 30 R N -0.105 120.532 120.500 0.227 0.000 2.154 30 R HA -0.234 4.106 4.340 -0.000 0.000 0.248 30 R C 1.607 177.881 176.300 -0.043 0.000 1.155 30 R CA 2.102 58.227 56.100 0.042 0.000 0.979 30 R CB -0.888 29.343 30.300 -0.116 0.000 0.869 30 R HN 0.650 nan 8.270 nan 0.000 0.452 31 H N 0.753 119.876 119.070 0.089 0.000 2.307 31 H HA 0.011 4.567 4.556 -0.000 0.000 0.303 31 H C 2.180 177.470 175.328 -0.062 0.000 1.073 31 H CA 1.474 57.530 56.048 0.014 0.000 1.338 31 H CB -0.155 29.610 29.762 0.005 0.000 1.389 31 H HN 0.148 nan 8.280 nan 0.000 0.503 32 L N 0.400 121.611 121.223 -0.019 0.000 2.093 32 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 32 L C 2.603 179.285 176.870 -0.313 0.000 1.085 32 L CA 0.682 55.288 54.840 -0.390 0.000 0.755 32 L CB -0.925 40.558 42.059 -0.960 0.000 0.904 32 L HN 0.114 nan 8.230 nan 0.000 0.435 33 L N -0.748 120.504 121.223 0.049 0.000 2.012 33 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 33 L C 2.363 179.289 176.870 0.092 0.000 1.073 33 L CA 1.658 56.629 54.840 0.218 0.000 0.748 33 L CB -0.528 41.656 42.059 0.207 0.000 0.891 33 L HN 0.193 nan 8.230 nan 0.000 0.431 34 L N -0.705 120.552 121.223 0.058 0.000 2.046 34 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 34 L C 2.533 179.408 176.870 0.009 0.000 1.077 34 L CA 1.878 56.744 54.840 0.043 0.000 0.747 34 L CB -0.264 41.828 42.059 0.055 0.000 0.896 34 L HN 0.528 nan 8.230 nan 0.000 0.432 35 E N -0.021 120.156 120.200 -0.038 0.000 2.023 35 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 35 E C 1.716 178.274 176.600 -0.071 0.000 1.003 35 E CA 2.004 58.356 56.400 -0.080 0.000 0.809 35 E CB 0.023 29.624 29.700 -0.166 0.000 0.755 35 E HN 0.430 nan 8.360 nan 0.000 0.449 36 D N -0.121 120.224 120.400 -0.092 0.000 2.133 36 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 36 D C 2.014 178.335 176.300 0.034 0.000 0.997 36 D CA 1.094 55.083 54.000 -0.018 0.000 0.840 36 D CB -0.270 40.583 40.800 0.088 0.000 0.947 36 D HN 0.119 nan 8.370 nan 0.000 0.452 37 Q N -0.106 119.724 119.800 0.049 0.000 2.224 37 Q HA 0.014 4.354 4.340 -0.000 0.000 0.203 37 Q C 1.952 177.970 176.000 0.030 0.000 0.970 37 Q CA 0.863 56.697 55.803 0.051 0.000 0.865 37 Q CB 0.118 28.892 28.738 0.059 0.000 0.922 37 Q HN 0.057 nan 8.270 nan 0.000 0.445 38 R N -0.241 120.269 120.500 0.016 0.000 2.062 38 R HA -0.005 4.335 4.340 -0.000 0.000 0.229 38 R C 2.160 178.463 176.300 0.005 0.000 1.128 38 R CA 0.830 56.934 56.100 0.008 0.000 0.960 38 R CB -0.698 29.600 30.300 -0.003 0.000 0.855 38 R HN 0.346 nan 8.270 nan 0.000 0.432 39 I N 0.915 121.483 120.570 -0.003 0.000 2.053 39 I HA -0.402 3.768 4.170 -0.000 0.000 0.227 39 I C 2.513 178.639 176.117 0.014 0.000 1.017 39 I CA 1.648 62.947 61.300 -0.002 0.000 1.315 39 I CB -0.459 37.536 38.000 -0.009 0.000 1.036 39 I HN 0.178 nan 8.210 nan 0.000 0.386 40 R N 0.647 121.163 120.500 0.026 0.000 2.178 40 R HA -0.238 4.102 4.340 -0.000 0.000 0.257 40 R C 2.257 178.573 176.300 0.026 0.000 1.163 40 R CA 1.517 57.636 56.100 0.033 0.000 0.981 40 R CB -1.171 29.155 30.300 0.043 0.000 0.878 40 R HN 0.674 nan 8.270 nan 0.000 0.454 41 G N 1.021 109.834 108.800 0.022 0.000 2.550 41 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.222 41 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.222 41 G C 1.341 176.249 174.900 0.014 0.000 1.113 41 G CA 0.998 46.108 45.100 0.017 0.000 0.748 41 G HN 0.223 nan 8.290 nan 0.000 0.585 42 L N -0.732 120.500 121.223 0.015 0.000 2.262 42 L HA 0.257 4.597 4.340 -0.000 0.000 0.197 42 L C 2.701 179.584 176.870 0.023 0.000 1.073 42 L CA -0.010 54.839 54.840 0.015 0.000 0.800 42 L CB -0.497 41.569 42.059 0.012 0.000 0.987 42 L HN 0.078 nan 8.230 nan 0.000 0.470 43 L N 0.151 121.389 121.223 0.025 0.000 2.270 43 L HA -0.238 4.102 4.340 -0.000 0.000 0.217 43 L C 2.226 179.121 176.870 0.042 0.000 1.107 43 L CA 1.315 56.176 54.840 0.034 0.000 0.772 43 L CB -0.583 41.499 42.059 0.038 0.000 0.902 43 L HN 0.410 nan 8.230 nan 0.000 0.439 44 E N -0.412 119.807 120.200 0.033 0.000 2.045 44 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 44 E C 2.137 178.753 176.600 0.028 0.000 0.968 44 E CA 0.115 56.531 56.400 0.027 0.000 0.813 44 E CB 0.089 29.794 29.700 0.008 0.000 0.780 44 E HN 0.204 nan 8.360 nan 0.000 0.455 45 K N 1.083 121.492 120.400 0.016 0.000 2.059 45 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 45 K C 1.893 178.521 176.600 0.047 0.000 1.050 45 K CA 1.356 57.653 56.287 0.017 0.000 0.927 45 K CB -0.180 32.327 32.500 0.012 0.000 0.714 45 K HN 0.132 nan 8.250 nan 0.000 0.447 46 E N 0.656 120.884 120.200 0.046 0.000 2.002 46 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 46 E C 1.694 178.338 176.600 0.074 0.000 0.974 46 E CA 0.389 56.819 56.400 0.051 0.000 0.853 46 E CB -0.664 29.056 29.700 0.034 0.000 0.808 46 E HN 0.054 nan 8.360 nan 0.000 0.492 47 L N 2.334 123.596 121.223 0.065 0.000 3.668 47 L HA -0.151 4.189 4.340 -0.000 0.000 0.273 47 L C 1.570 178.513 176.870 0.121 0.000 1.205 47 L CA 0.603 55.484 54.840 0.069 0.000 0.924 47 L CB -1.622 40.470 42.059 0.056 0.000 1.297 47 L HN 0.212 nan 8.230 nan 0.000 0.418 48 Y N 0.851 121.144 120.300 -0.010 0.000 2.109 48 Y HA -0.283 4.267 4.550 -0.000 0.000 0.285 48 Y C 2.637 178.524 175.900 -0.021 0.000 1.131 48 Y CA 1.207 59.296 58.100 -0.019 0.000 1.121 48 Y CB -0.726 37.720 38.460 -0.024 0.000 0.987 48 Y HN 0.444 nan 8.280 nan 0.000 0.495 49 S N 0.991 116.530 115.700 -0.268 0.000 2.389 49 S HA -0.336 4.134 4.470 -0.000 0.000 0.231 49 S C 2.278 176.746 174.600 -0.220 0.000 1.052 49 S CA 1.761 59.746 58.200 -0.359 0.000 1.053 49 S CB -1.493 61.598 63.200 -0.182 0.000 0.886 49 S HN 0.599 nan 8.310 nan 0.000 0.456 50 A N 1.936 124.697 122.820 -0.099 0.000 1.948 50 A HA 0.326 4.646 4.320 -0.000 0.000 0.220 50 A C 1.797 179.353 177.584 -0.046 0.000 1.177 50 A CA 1.265 53.272 52.037 -0.050 0.000 0.636 50 A CB -1.640 17.356 19.000 -0.005 0.000 0.815 50 A HN 1.962 nan 8.150 nan 0.000 0.449 51 G N -0.485 108.295 108.800 -0.033 0.000 2.689 51 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.273 51 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.273 51 G C -0.204 174.720 174.900 0.039 0.000 1.062 51 G CA 0.095 45.197 45.100 0.003 0.000 1.279 51 G HN 1.591 nan 8.290 nan 0.000 0.547 52 L N 0.040 121.307 121.223 0.073 0.000 2.282 52 L HA 0.899 5.239 4.340 -0.000 0.000 0.288 52 L C 0.886 177.793 176.870 0.061 0.000 1.033 52 L CA -0.542 54.342 54.840 0.074 0.000 0.807 52 L CB 1.363 43.471 42.059 0.082 0.000 1.209 52 L HN 0.514 nan 8.230 nan 0.000 0.423 53 A N 5.403 128.256 122.820 0.055 0.000 2.618 53 A HA 0.158 4.478 4.320 -0.000 0.000 0.199 53 A C 1.143 178.727 177.584 -0.001 0.000 1.666 53 A CA 0.221 52.269 52.037 0.019 0.000 0.621 53 A CB -0.188 18.817 19.000 0.007 0.000 1.172 53 A HN 0.910 nan 8.150 nan 0.000 0.489 54 R N -1.430 119.030 120.500 -0.066 0.000 2.574 54 R HA 0.470 4.810 4.340 -0.000 0.000 0.266 54 R C -1.458 174.813 176.300 -0.048 0.000 1.157 54 R CA 0.062 56.099 56.100 -0.105 0.000 1.187 54 R CB 0.632 30.787 30.300 -0.241 0.000 1.179 54 R HN 0.280 nan 8.270 nan 0.000 0.600 55 V N 3.030 122.937 119.914 -0.011 0.000 2.666 55 V HA 0.088 4.208 4.120 -0.000 0.000 0.269 55 V C -0.819 175.326 176.094 0.086 0.000 0.926 55 V CA -0.628 61.717 62.300 0.075 0.000 1.035 55 V CB 0.707 32.573 31.823 0.072 0.000 1.099 55 V HN 0.833 nan 8.190 nan 0.000 0.519 56 D N 2.241 122.693 120.400 0.087 0.000 2.303 56 D HA 0.214 4.854 4.640 -0.000 0.000 0.233 56 D C -0.031 176.353 176.300 0.140 0.000 1.313 56 D CA 0.875 54.945 54.000 0.117 0.000 0.883 56 D CB 1.142 42.035 40.800 0.156 0.000 1.220 56 D HN 0.279 nan 8.370 nan 0.000 0.490 57 I N -0.126 120.542 120.570 0.164 0.000 2.752 57 I HA 0.100 4.270 4.170 -0.000 0.000 0.290 57 I C -0.603 175.646 176.117 0.220 0.000 1.507 57 I CA -0.462 60.942 61.300 0.173 0.000 1.038 57 I CB 2.096 40.216 38.000 0.200 0.000 1.390 57 I HN 0.228 nan 8.210 nan 0.000 0.435 58 E N 4.926 125.223 120.200 0.162 0.000 2.410 58 E HA 0.758 5.108 4.350 -0.000 0.000 0.269 58 E C -1.179 175.497 176.600 0.127 0.000 0.937 58 E CA -1.105 55.398 56.400 0.172 0.000 0.793 58 E CB 3.390 33.159 29.700 0.115 0.000 1.314 58 E HN 0.410 nan 8.360 nan 0.000 0.447 59 R N -0.490 120.097 120.500 0.145 0.000 2.728 59 R HA 0.722 5.062 4.340 -0.000 0.000 0.274 59 R C -1.776 174.576 176.300 0.087 0.000 1.030 59 R CA -0.853 55.293 56.100 0.077 0.000 0.876 59 R CB 2.121 32.431 30.300 0.016 0.000 1.259 59 R HN 0.541 nan 8.270 nan 0.000 0.468 60 A N 1.042 123.890 122.820 0.046 0.000 2.100 60 A HA 0.511 4.831 4.320 -0.000 0.000 0.249 60 A C -0.878 176.718 177.584 0.021 0.000 1.447 60 A CA 0.216 52.282 52.037 0.047 0.000 1.397 60 A CB 0.055 19.078 19.000 0.039 0.000 1.118 60 A HN 1.706 nan 8.150 nan 0.000 0.764 61 A N 1.486 124.314 122.820 0.013 0.000 2.406 61 A HA 0.199 4.519 4.320 -0.000 0.000 0.675 61 A C 0.192 177.763 177.584 -0.022 0.000 0.167 61 A CA 0.339 52.374 52.037 -0.003 0.000 0.098 61 A CB -1.256 17.747 19.000 0.006 0.000 3.910 61 A HN 1.892 nan 8.150 nan 0.000 0.539 62 D N 1.591 121.968 120.400 -0.039 0.000 3.137 62 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 62 D C 0.196 176.472 176.300 -0.040 0.000 1.270 62 D CA 1.967 55.939 54.000 -0.047 0.000 0.716 62 D CB -0.855 39.923 40.800 -0.037 0.000 0.891 62 D HN 0.706 nan 8.370 nan 0.000 0.396 63 N N 0.562 119.233 118.700 -0.048 0.000 4.007 63 N HA -0.006 4.734 4.740 -0.000 0.000 0.141 63 N C -0.837 174.649 175.510 -0.040 0.000 1.418 63 N CA -0.189 52.840 53.050 -0.036 0.000 1.130 63 N CB 0.604 39.079 38.487 -0.019 0.000 1.740 63 N HN -0.106 nan 8.380 nan 0.000 0.731 64 V N 1.159 121.037 119.914 -0.059 0.000 2.649 64 V HA 0.370 4.490 4.120 -0.000 0.000 0.292 64 V C 1.779 177.859 176.094 -0.025 0.000 1.055 64 V CA 0.098 62.358 62.300 -0.065 0.000 1.023 64 V CB 1.394 33.150 31.823 -0.111 0.000 0.992 64 V HN 0.577 nan 8.190 nan 0.000 0.480 65 A N 3.478 126.298 122.820 0.001 0.000 1.873 65 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 65 A C 1.087 178.687 177.584 0.028 0.000 1.186 65 A CA 0.970 53.021 52.037 0.024 0.000 0.616 65 A CB -0.390 18.642 19.000 0.052 0.000 0.823 65 A HN 1.357 nan 8.150 nan 0.000 0.442 66 V N 0.822 120.756 119.914 0.035 0.000 5.791 66 V HA -0.188 3.932 4.120 -0.000 0.000 0.241 66 V C 0.461 176.590 176.094 0.057 0.000 0.700 66 V CA 1.202 63.527 62.300 0.042 0.000 0.848 66 V CB -2.324 29.510 31.823 0.018 0.000 0.947 66 V HN 0.577 nan 8.190 nan 0.000 0.423 67 T N 2.787 117.398 114.554 0.095 0.000 3.240 67 T HA 0.262 4.612 4.350 -0.000 0.000 0.248 67 T C 0.494 175.297 174.700 0.171 0.000 0.929 67 T CA -0.225 61.938 62.100 0.105 0.000 0.939 67 T CB 0.289 69.240 68.868 0.138 0.000 1.114 67 T HN 0.510 nan 8.240 nan 0.000 0.558 68 V N 3.733 123.730 119.914 0.138 0.000 2.795 68 V HA -0.144 3.976 4.120 -0.000 0.000 0.298 68 V C 0.793 176.989 176.094 0.169 0.000 1.107 68 V CA 0.637 63.032 62.300 0.159 0.000 1.270 68 V CB -0.847 31.026 31.823 0.082 0.000 0.831 68 V HN 0.647 nan 8.190 nan 0.000 0.473 69 H N 3.457 122.542 119.070 0.026 0.000 2.502 69 H HA 0.653 5.209 4.556 -0.000 0.000 0.327 69 H C -0.375 174.963 175.328 0.017 0.000 1.099 69 H CA -0.774 55.287 56.048 0.021 0.000 1.323 69 H CB 1.936 31.712 29.762 0.023 0.000 1.450 69 H HN 0.458 nan 8.280 nan 0.000 0.502 70 V N 1.132 121.105 119.914 0.099 0.000 3.049 70 V HA 0.217 4.337 4.120 -0.000 0.000 0.309 70 V C 0.629 176.742 176.094 0.032 0.000 1.148 70 V CA -0.528 61.806 62.300 0.057 0.000 0.990 70 V CB 1.817 33.658 31.823 0.029 0.000 1.039 70 V HN 0.933 nan 8.190 nan 0.000 0.430 71 A N 2.172 125.003 122.820 0.019 0.000 1.975 71 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 71 A C 0.977 178.555 177.584 -0.010 0.000 1.170 71 A CA 0.928 52.967 52.037 0.004 0.000 0.656 71 A CB 0.022 19.019 19.000 -0.005 0.000 0.821 71 A HN 0.707 nan 8.150 nan 0.000 0.449 72 K N 0.178 120.568 120.400 -0.017 0.000 2.682 72 K HA 0.210 4.530 4.320 -0.000 0.000 0.189 72 K C -2.312 174.276 176.600 -0.020 0.000 1.062 72 K CA -1.677 54.595 56.287 -0.025 0.000 0.997 72 K CB 1.564 34.040 32.500 -0.040 0.000 1.405 72 K HN 0.180 nan 8.250 nan 0.000 0.588 73 P HA -0.234 nan 4.420 nan 0.000 0.217 73 P C 1.418 178.709 177.300 -0.016 0.000 1.148 73 P CA 1.429 64.520 63.100 -0.015 0.000 0.828 73 P CB 0.295 31.984 31.700 -0.019 0.000 0.783 74 G N 0.921 109.710 108.800 -0.018 0.000 2.529 74 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 74 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 74 G C 1.747 176.636 174.900 -0.018 0.000 1.177 74 G CA 1.681 46.770 45.100 -0.018 0.000 0.773 74 G HN 0.204 nan 8.290 nan 0.000 0.573 75 V N 0.507 120.407 119.914 -0.023 0.000 2.439 75 V HA -0.222 3.898 4.120 -0.000 0.000 0.253 75 V C 2.871 178.955 176.094 -0.016 0.000 1.074 75 V CA 1.687 63.972 62.300 -0.025 0.000 1.076 75 V CB -0.717 31.084 31.823 -0.037 0.000 0.664 75 V HN 0.278 nan 8.190 nan 0.000 0.461 76 V N -0.579 119.329 119.914 -0.011 0.000 2.251 76 V HA -0.124 3.996 4.120 -0.000 0.000 0.237 76 V C 2.287 178.377 176.094 -0.006 0.000 1.040 76 V CA 1.466 63.763 62.300 -0.005 0.000 1.005 76 V CB -0.541 31.281 31.823 -0.001 0.000 0.645 76 V HN 0.287 nan 8.190 nan 0.000 0.458 77 I N 0.544 121.109 120.570 -0.009 0.000 2.181 77 I HA -0.183 3.987 4.170 -0.000 0.000 0.247 77 I C 1.369 177.480 176.117 -0.009 0.000 1.081 77 I CA 2.144 63.438 61.300 -0.009 0.000 1.340 77 I CB -1.946 36.047 38.000 -0.012 0.000 1.036 77 I HN 0.667 nan 8.210 nan 0.000 0.417 78 G N 0.824 109.618 108.800 -0.010 0.000 2.757 78 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.638 78 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.638 78 G C 0.137 175.031 174.900 -0.010 0.000 1.344 78 G CA -0.197 44.897 45.100 -0.009 0.000 0.855 78 G HN 0.626 nan 8.290 nan 0.000 0.537 79 R N 0.714 121.209 120.500 -0.009 0.000 2.345 79 R HA 0.452 4.792 4.340 -0.000 0.000 0.331 79 R C 1.466 177.761 176.300 -0.008 0.000 1.067 79 R CA 0.664 56.758 56.100 -0.009 0.000 0.962 79 R CB 0.169 30.464 30.300 -0.008 0.000 0.987 79 R HN 2.623 nan 8.270 nan 0.000 0.451 80 G N 2.404 111.199 108.800 -0.008 0.000 2.855 80 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.231 80 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.231 80 G C 0.646 175.542 174.900 -0.008 0.000 1.242 80 G CA 0.298 45.393 45.100 -0.008 0.000 0.789 80 G HN 1.420 nan 8.290 nan 0.000 0.517 81 G N -0.805 107.990 108.800 -0.007 0.000 4.398 81 G HA2 0.378 4.338 3.960 -0.000 0.000 0.224 81 G HA3 0.378 4.338 3.960 -0.000 0.000 0.224 81 G C 0.215 175.111 174.900 -0.006 0.000 0.991 81 G CA 1.002 46.097 45.100 -0.007 0.000 1.262 81 G HN 0.740 nan 8.290 nan 0.000 0.704 82 E N 0.790 120.987 120.200 -0.006 0.000 2.107 82 E HA 0.075 4.425 4.350 -0.000 0.000 0.191 82 E C 2.153 178.750 176.600 -0.004 0.000 0.982 82 E CA 1.317 57.714 56.400 -0.005 0.000 0.809 82 E CB 0.017 29.714 29.700 -0.005 0.000 0.756 82 E HN 0.511 nan 8.360 nan 0.000 0.459 83 R N -0.163 120.334 120.500 -0.005 0.000 2.087 83 R HA 0.204 4.544 4.340 -0.000 0.000 0.216 83 R C 2.509 178.807 176.300 -0.002 0.000 1.114 83 R CA 0.743 56.841 56.100 -0.003 0.000 1.002 83 R CB -0.382 29.916 30.300 -0.003 0.000 0.903 83 R HN 0.333 nan 8.270 nan 0.000 0.445 84 I N 1.631 122.198 120.570 -0.003 0.000 2.761 84 I HA -0.283 3.887 4.170 -0.000 0.000 0.266 84 I C 1.963 178.078 176.117 -0.003 0.000 1.239 84 I CA 1.290 62.588 61.300 -0.003 0.000 1.451 84 I CB -0.013 37.984 38.000 -0.005 0.000 1.096 84 I HN 0.123 nan 8.210 nan 0.000 0.465 85 R N 0.399 120.897 120.500 -0.004 0.000 2.112 85 R HA -0.004 4.336 4.340 -0.000 0.000 0.216 85 R C 1.776 178.074 176.300 -0.003 0.000 1.080 85 R CA 1.781 57.878 56.100 -0.004 0.000 0.996 85 R CB -0.946 29.351 30.300 -0.005 0.000 0.902 85 R HN 0.253 nan 8.270 nan 0.000 0.449 86 V N 1.338 121.250 119.914 -0.002 0.000 2.307 86 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 86 V C 2.362 178.456 176.094 -0.001 0.000 1.045 86 V CA 1.779 64.078 62.300 -0.001 0.000 1.024 86 V CB -0.541 31.282 31.823 -0.000 0.000 0.651 86 V HN 0.233 nan 8.190 nan 0.000 0.449 87 L N -0.563 120.661 121.223 0.001 0.000 1.955 87 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 87 L C 2.754 179.623 176.870 -0.001 0.000 1.072 87 L CA 1.924 56.766 54.840 0.002 0.000 0.755 87 L CB -0.692 41.369 42.059 0.005 0.000 0.888 87 L HN 0.186 nan 8.230 nan 0.000 0.432 88 R N 0.454 120.953 120.500 -0.002 0.000 2.115 88 R HA -0.264 4.076 4.340 -0.000 0.000 0.239 88 R C 2.180 178.476 176.300 -0.007 0.000 1.133 88 R CA 1.907 58.004 56.100 -0.005 0.000 0.935 88 R CB -0.538 29.759 30.300 -0.006 0.000 0.853 88 R HN 0.253 nan 8.270 nan 0.000 0.433 89 E N -0.068 120.129 120.200 -0.006 0.000 2.339 89 E HA -0.243 4.107 4.350 -0.000 0.000 0.201 89 E C 1.325 177.921 176.600 -0.007 0.000 1.015 89 E CA 1.695 58.091 56.400 -0.006 0.000 0.841 89 E CB -0.054 29.643 29.700 -0.005 0.000 0.754 89 E HN 0.309 nan 8.360 nan 0.000 0.508 90 E N -0.671 119.525 120.200 -0.006 0.000 2.330 90 E HA 0.129 4.479 4.350 -0.000 0.000 0.200 90 E C 1.002 177.597 176.600 -0.009 0.000 0.922 90 E CA 0.201 56.597 56.400 -0.006 0.000 0.935 90 E CB -0.015 29.683 29.700 -0.002 0.000 0.917 90 E HN 0.339 nan 8.360 nan 0.000 0.491 91 L N 0.396 121.613 121.223 -0.010 0.000 2.855 91 L HA 0.213 4.553 4.340 -0.000 0.000 0.257 91 L C 0.979 177.836 176.870 -0.021 0.000 1.206 91 L CA 0.718 55.548 54.840 -0.016 0.000 1.042 91 L CB -0.496 41.554 42.059 -0.014 0.000 1.321 91 L HN 0.154 nan 8.230 nan 0.000 0.417 92 A N -1.510 121.299 122.820 -0.019 0.000 2.189 92 A HA 0.111 4.431 4.320 -0.000 0.000 0.177 92 A C 1.949 179.521 177.584 -0.020 0.000 1.745 92 A CA -0.259 51.765 52.037 -0.022 0.000 1.284 92 A CB 0.285 19.274 19.000 -0.019 0.000 1.508 92 A HN 0.041 nan 8.150 nan 0.000 0.440 93 K N -0.166 120.224 120.400 -0.015 0.000 2.228 93 K HA 0.134 4.454 4.320 -0.000 0.000 0.202 93 K C 1.509 178.100 176.600 -0.015 0.000 1.051 93 K CA 0.788 57.067 56.287 -0.013 0.000 0.960 93 K CB -0.123 32.371 32.500 -0.010 0.000 0.743 93 K HN 0.394 nan 8.250 nan 0.000 0.458 94 L N 0.525 121.738 121.223 -0.017 0.000 2.084 94 L HA -0.034 4.306 4.340 -0.000 0.000 0.202 94 L C 0.949 177.803 176.870 -0.027 0.000 1.074 94 L CA 1.249 56.078 54.840 -0.018 0.000 0.757 94 L CB -0.142 41.907 42.059 -0.017 0.000 0.918 94 L HN 0.106 nan 8.230 nan 0.000 0.444 95 T N -2.608 111.926 114.554 -0.033 0.000 2.934 95 T HA 0.498 4.848 4.350 -0.000 0.000 0.328 95 T C 0.495 175.169 174.700 -0.042 0.000 1.068 95 T CA -0.393 61.680 62.100 -0.045 0.000 1.018 95 T CB 0.873 69.705 68.868 -0.061 0.000 1.009 95 T HN 0.218 nan 8.240 nan 0.000 0.471 96 G N 2.508 111.284 108.800 -0.040 0.000 2.991 96 G HA2 0.184 4.144 3.960 -0.000 0.000 0.262 96 G HA3 0.184 4.144 3.960 -0.000 0.000 0.262 96 G C 0.622 175.498 174.900 -0.040 0.000 0.765 96 G CA -0.517 44.562 45.100 -0.035 0.000 2.051 96 G HN 0.793 nan 8.290 nan 0.000 0.602 97 K N 0.330 120.703 120.400 -0.044 0.000 2.438 97 K HA 0.073 4.393 4.320 -0.000 0.000 0.206 97 K C 0.728 177.305 176.600 -0.038 0.000 1.081 97 K CA -0.522 55.737 56.287 -0.047 0.000 1.053 97 K CB 0.446 32.906 32.500 -0.066 0.000 0.908 97 K HN 0.343 nan 8.250 nan 0.000 0.556 98 N N 1.767 120.448 118.700 -0.032 0.000 2.573 98 N HA -0.130 4.610 4.740 -0.000 0.000 0.275 98 N C -0.876 174.618 175.510 -0.027 0.000 1.208 98 N CA 0.667 53.702 53.050 -0.025 0.000 0.688 98 N CB -0.888 37.586 38.487 -0.021 0.000 0.882 98 N HN 0.069 nan 8.380 nan 0.000 0.548 99 V N -0.162 119.735 119.914 -0.028 0.000 2.732 99 V HA 0.983 5.103 4.120 -0.000 0.000 0.310 99 V C 1.217 177.301 176.094 -0.018 0.000 1.053 99 V CA -0.140 62.143 62.300 -0.028 0.000 0.957 99 V CB 1.560 33.360 31.823 -0.038 0.000 1.018 99 V HN 0.599 nan 8.190 nan 0.000 0.452 100 A N 3.056 125.869 122.820 -0.013 0.000 2.398 100 A HA 0.767 5.087 4.320 -0.000 0.000 0.264 100 A C 0.366 177.948 177.584 -0.004 0.000 1.564 100 A CA 0.226 52.259 52.037 -0.006 0.000 0.828 100 A CB 0.075 19.074 19.000 -0.002 0.000 1.444 100 A HN 1.781 nan 8.150 nan 0.000 0.565 101 L N -0.653 120.570 121.223 0.001 0.000 2.436 101 L HA 0.064 4.404 4.340 -0.000 0.000 0.298 101 L C -0.666 176.205 176.870 0.001 0.000 1.267 101 L CA -0.312 54.530 54.840 0.004 0.000 0.646 101 L CB -0.782 41.279 42.059 0.002 0.000 0.954 101 L HN 0.882 nan 8.230 nan 0.000 0.516 102 N N -0.209 118.490 118.700 -0.001 0.000 2.344 102 N HA 0.249 4.989 4.740 -0.000 0.000 0.236 102 N C -0.547 174.947 175.510 -0.026 0.000 1.279 102 N CA -0.010 53.032 53.050 -0.015 0.000 0.882 102 N CB 1.286 39.762 38.487 -0.017 0.000 1.110 102 N HN -0.040 nan 8.380 nan 0.000 0.436 103 V N 1.138 121.025 119.914 -0.045 0.000 2.483 103 V HA 0.210 4.330 4.120 -0.000 0.000 0.297 103 V C -0.250 175.780 176.094 -0.107 0.000 1.027 103 V CA -0.599 61.664 62.300 -0.062 0.000 0.855 103 V CB 1.496 33.298 31.823 -0.034 0.000 0.995 103 V HN 0.639 nan 8.190 nan 0.000 0.424 104 Q N 2.705 122.386 119.800 -0.199 0.000 2.257 104 Q HA 0.506 4.846 4.340 -0.000 0.000 0.262 104 Q C -0.528 175.377 176.000 -0.158 0.000 0.997 104 Q CA -0.636 55.025 55.803 -0.237 0.000 0.873 104 Q CB 2.253 30.706 28.738 -0.475 0.000 1.312 104 Q HN 0.825 nan 8.270 nan 0.000 0.450 105 E N 1.483 121.628 120.200 -0.092 0.000 2.283 105 E HA 0.259 4.609 4.350 -0.000 0.000 0.278 105 E C -1.334 175.267 176.600 0.001 0.000 1.027 105 E CA -0.486 55.892 56.400 -0.036 0.000 0.843 105 E CB 1.246 30.930 29.700 -0.025 0.000 1.062 105 E HN 0.356 nan 8.360 nan 0.000 0.401 106 V N 5.543 125.472 119.914 0.026 0.000 2.320 106 V HA 0.084 4.204 4.120 -0.000 0.000 0.265 106 V C -0.799 175.309 176.094 0.024 0.000 1.048 106 V CA -0.702 61.628 62.300 0.050 0.000 0.865 106 V CB 0.762 32.623 31.823 0.062 0.000 1.043 106 V HN 0.596 nan 8.190 nan 0.000 0.474 107 Q N 3.932 123.745 119.800 0.022 0.000 2.296 107 Q HA 0.456 4.796 4.340 -0.000 0.000 0.257 107 Q C 0.154 176.159 176.000 0.008 0.000 0.942 107 Q CA -0.468 55.341 55.803 0.010 0.000 0.939 107 Q CB 0.009 28.752 28.738 0.008 0.000 1.198 107 Q HN 0.709 nan 8.270 nan 0.000 0.429 108 N N 2.174 120.875 118.700 0.002 0.000 2.681 108 N HA -0.117 4.623 4.740 -0.000 0.000 0.265 108 N C -1.973 173.537 175.510 -0.001 0.000 1.157 108 N CA 0.522 53.572 53.050 -0.001 0.000 0.674 108 N CB -0.010 38.476 38.487 -0.001 0.000 0.887 108 N HN 0.538 nan 8.380 nan 0.000 0.557 109 P HA -0.163 nan 4.420 nan 0.000 0.226 109 P C 0.528 177.822 177.300 -0.010 0.000 1.146 109 P CA 0.886 63.982 63.100 -0.006 0.000 0.773 109 P CB 0.141 31.833 31.700 -0.013 0.000 0.772 110 N N -0.163 118.532 118.700 -0.009 0.000 2.453 110 N HA -0.032 4.708 4.740 -0.000 0.000 0.183 110 N C 1.459 176.967 175.510 -0.004 0.000 1.041 110 N CA 0.807 53.852 53.050 -0.009 0.000 0.900 110 N CB -0.229 38.253 38.487 -0.007 0.000 0.961 110 N HN 0.338 nan 8.380 nan 0.000 0.443 111 L N -0.727 120.494 121.223 -0.002 0.000 2.808 111 L HA 0.205 4.545 4.340 -0.000 0.000 0.246 111 L C 0.470 177.342 176.870 0.003 0.000 1.153 111 L CA -0.033 54.808 54.840 0.002 0.000 0.956 111 L CB 0.487 42.546 42.059 -0.001 0.000 1.270 111 L HN -0.131 nan 8.230 nan 0.000 0.528 112 S N 0.276 115.975 115.700 -0.002 0.000 2.567 112 S HA 0.448 4.918 4.470 -0.000 0.000 0.262 112 S C 1.264 175.852 174.600 -0.021 0.000 1.237 112 S CA 0.038 58.236 58.200 -0.004 0.000 1.093 112 S CB 1.064 64.266 63.200 0.002 0.000 1.095 112 S HN 0.316 nan 8.310 nan 0.000 0.489 113 A N 7.046 129.849 122.820 -0.027 0.000 1.896 113 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 113 A C -0.519 177.004 177.584 -0.101 0.000 1.206 113 A CA 2.058 54.058 52.037 -0.063 0.000 0.647 113 A CB -2.009 16.946 19.000 -0.075 0.000 0.828 113 A HN 0.649 nan 8.150 nan 0.000 0.455 114 P HA -0.176 nan 4.420 nan 0.000 0.217 114 P C 1.276 178.529 177.300 -0.079 0.000 1.148 114 P CA 1.249 64.291 63.100 -0.097 0.000 0.834 114 P CB -0.134 31.537 31.700 -0.048 0.000 0.783 115 L N -2.005 119.188 121.223 -0.050 0.000 2.145 115 L HA -0.058 4.282 4.340 -0.000 0.000 0.201 115 L C 2.324 179.165 176.870 -0.049 0.000 1.075 115 L CA 0.768 55.588 54.840 -0.032 0.000 0.773 115 L CB -1.326 40.724 42.059 -0.016 0.000 0.936 115 L HN -0.196 nan 8.230 nan 0.000 0.451 116 V N 0.926 120.808 119.914 -0.054 0.000 2.370 116 V HA -0.360 3.760 4.120 -0.000 0.000 0.252 116 V C 2.843 178.892 176.094 -0.075 0.000 1.068 116 V CA 1.993 64.259 62.300 -0.056 0.000 1.061 116 V CB -1.334 30.460 31.823 -0.048 0.000 0.656 116 V HN 0.492 nan 8.190 nan 0.000 0.455 117 A N -0.650 122.106 122.820 -0.106 0.000 1.858 117 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 117 A C 2.220 179.727 177.584 -0.129 0.000 1.190 117 A CA 1.933 53.886 52.037 -0.141 0.000 0.617 117 A CB -0.588 18.284 19.000 -0.213 0.000 0.827 117 A HN 0.588 nan 8.150 nan 0.000 0.443 118 Q N -1.043 118.694 119.800 -0.105 0.000 2.133 118 Q HA -0.307 4.033 4.340 -0.000 0.000 0.208 118 Q C 2.344 178.322 176.000 -0.036 0.000 0.991 118 Q CA 2.138 57.910 55.803 -0.053 0.000 0.867 118 Q CB -0.245 28.517 28.738 0.040 0.000 0.911 118 Q HN 0.601 nan 8.270 nan 0.000 0.417 119 R N 0.581 121.050 120.500 -0.051 0.000 2.082 119 R HA -0.130 4.210 4.340 -0.000 0.000 0.228 119 R C 2.066 178.308 176.300 -0.096 0.000 1.140 119 R CA 1.890 57.945 56.100 -0.075 0.000 0.920 119 R CB -0.983 29.270 30.300 -0.078 0.000 0.828 119 R HN 0.112 nan 8.270 nan 0.000 0.430 120 V N 1.450 121.314 119.914 -0.083 0.000 2.370 120 V HA -0.310 3.810 4.120 -0.000 0.000 0.252 120 V C 2.438 178.490 176.094 -0.071 0.000 1.068 120 V CA 2.158 64.416 62.300 -0.071 0.000 1.061 120 V CB -1.331 30.461 31.823 -0.052 0.000 0.656 120 V HN 0.592 nan 8.190 nan 0.000 0.455 121 A N -0.399 122.369 122.820 -0.088 0.000 1.841 121 A HA -0.250 4.070 4.320 -0.000 0.000 0.214 121 A C 2.293 179.833 177.584 -0.073 0.000 1.195 121 A CA 1.814 53.794 52.037 -0.095 0.000 0.611 121 A CB -0.611 18.300 19.000 -0.148 0.000 0.835 121 A HN 0.593 nan 8.150 nan 0.000 0.443 122 E N -0.306 119.857 120.200 -0.062 0.000 2.048 122 E HA -0.328 4.022 4.350 -0.000 0.000 0.202 122 E C 2.223 178.760 176.600 -0.104 0.000 1.021 122 E CA 1.959 58.330 56.400 -0.048 0.000 0.825 122 E CB -0.253 29.424 29.700 -0.038 0.000 0.756 122 E HN 0.731 nan 8.360 nan 0.000 0.454 123 Q N 0.162 119.848 119.800 -0.190 0.000 2.014 123 Q HA -0.225 4.115 4.340 -0.000 0.000 0.207 123 Q C 2.482 178.440 176.000 -0.070 0.000 0.993 123 Q CA 2.059 57.664 55.803 -0.330 0.000 0.850 123 Q CB -0.339 28.149 28.738 -0.418 0.000 0.916 123 Q HN 0.463 nan 8.270 nan 0.000 0.417 124 I N 0.907 121.474 120.570 -0.006 0.000 2.181 124 I HA -0.351 3.819 4.170 -0.000 0.000 0.247 124 I C 2.091 178.245 176.117 0.062 0.000 1.081 124 I CA 1.568 62.910 61.300 0.069 0.000 1.340 124 I CB -0.391 37.636 38.000 0.046 0.000 1.036 124 I HN 0.326 nan 8.210 nan 0.000 0.417 125 E N 0.281 120.484 120.200 0.006 0.000 2.150 125 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 125 E C 2.174 178.790 176.600 0.026 0.000 0.985 125 E CA 0.694 57.084 56.400 -0.016 0.000 0.814 125 E CB -0.075 29.605 29.700 -0.035 0.000 0.752 125 E HN 0.472 nan 8.360 nan 0.000 0.466 126 R N 0.473 121.013 120.500 0.067 0.000 2.316 126 R HA 0.080 4.420 4.340 -0.000 0.000 0.202 126 R C -0.121 176.332 176.300 0.254 0.000 1.029 126 R CA 0.243 56.431 56.100 0.146 0.000 1.018 126 R CB -0.011 30.374 30.300 0.141 0.000 0.888 126 R HN 0.061 nan 8.270 nan 0.000 0.471 127 R N -0.762 119.889 120.500 0.251 0.000 3.008 127 R HA -0.125 4.215 4.340 -0.000 0.000 0.267 127 R C -1.250 175.210 176.300 0.266 0.000 1.021 127 R CA 0.093 56.326 56.100 0.221 0.000 0.668 127 R CB -2.100 28.277 30.300 0.128 0.000 1.321 127 R HN 0.004 nan 8.270 nan 0.000 0.394 128 F N 0.514 120.489 119.950 0.041 0.000 2.557 128 F HA 0.641 5.168 4.527 0.000 0.000 0.336 128 F C 0.995 176.820 175.800 0.041 0.000 1.058 128 F CA -0.602 57.419 58.000 0.035 0.000 0.988 128 F CB 1.045 40.061 39.000 0.025 0.000 1.275 128 F HN 0.281 nan 8.300 nan 0.000 0.488 129 A N 1.509 124.422 122.820 0.155 0.000 2.475 129 A HA 0.395 4.715 4.320 -0.000 0.000 0.293 129 A C 0.868 178.538 177.584 0.142 0.000 1.252 129 A CA -0.273 51.825 52.037 0.103 0.000 0.920 129 A CB -0.611 18.420 19.000 0.053 0.000 1.125 129 A HN 0.663 nan 8.150 nan 0.000 0.528 130 V N 4.136 124.126 119.914 0.125 0.000 2.255 130 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 130 V C 2.634 178.784 176.094 0.094 0.000 1.051 130 V CA 2.449 64.817 62.300 0.112 0.000 1.018 130 V CB -0.998 30.886 31.823 0.102 0.000 0.641 130 V HN 1.031 nan 8.190 nan 0.000 0.445 131 R N -0.367 120.182 120.500 0.083 0.000 2.153 131 R HA -0.243 4.097 4.340 -0.000 0.000 0.252 131 R C 2.546 178.892 176.300 0.076 0.000 1.158 131 R CA 2.034 58.181 56.100 0.078 0.000 0.975 131 R CB -0.172 30.167 30.300 0.065 0.000 0.871 131 R HN 0.516 nan 8.270 nan 0.000 0.450 132 R N -0.492 120.057 120.500 0.082 0.000 2.060 132 R HA -0.036 4.304 4.340 -0.000 0.000 0.225 132 R C 2.387 178.738 176.300 0.085 0.000 1.155 132 R CA 1.132 57.283 56.100 0.084 0.000 0.930 132 R CB -0.655 29.707 30.300 0.103 0.000 0.829 132 R HN 0.245 nan 8.270 nan 0.000 0.433 133 A N 1.691 124.577 122.820 0.110 0.000 1.942 133 A HA -0.301 4.019 4.320 -0.000 0.000 0.227 133 A C 2.185 179.794 177.584 0.042 0.000 1.445 133 A CA 2.334 54.418 52.037 0.078 0.000 0.704 133 A CB -1.116 17.931 19.000 0.080 0.000 0.841 133 A HN 0.329 nan 8.150 nan 0.000 0.495 134 I N -1.275 119.323 120.570 0.046 0.000 2.133 134 I HA -0.262 3.908 4.170 -0.000 0.000 0.238 134 I C 2.504 178.639 176.117 0.029 0.000 1.074 134 I CA 1.840 63.158 61.300 0.030 0.000 1.342 134 I CB -0.563 37.461 38.000 0.039 0.000 1.053 134 I HN 0.298 nan 8.210 nan 0.000 0.404 135 K N 0.710 121.138 120.400 0.046 0.000 2.077 135 K HA -0.297 4.023 4.320 -0.000 0.000 0.213 135 K C 2.179 178.799 176.600 0.035 0.000 1.051 135 K CA 1.992 58.305 56.287 0.045 0.000 0.929 135 K CB -0.321 32.211 32.500 0.053 0.000 0.715 135 K HN 0.449 nan 8.250 nan 0.000 0.451 136 Q N 0.043 119.865 119.800 0.037 0.000 1.948 136 Q HA -0.199 4.141 4.340 -0.000 0.000 0.205 136 Q C 2.327 178.336 176.000 0.016 0.000 0.992 136 Q CA 1.575 57.395 55.803 0.029 0.000 0.849 136 Q CB -0.414 28.345 28.738 0.035 0.000 0.918 136 Q HN 0.385 nan 8.270 nan 0.000 0.421 137 A N 0.963 123.787 122.820 0.007 0.000 1.909 137 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 137 A C 2.450 180.034 177.584 0.000 0.000 1.223 137 A CA 2.482 54.516 52.037 -0.004 0.000 0.658 137 A CB -1.424 17.568 19.000 -0.014 0.000 0.831 137 A HN 0.263 nan 8.150 nan 0.000 0.462 138 V N -0.380 119.535 119.914 0.002 0.000 2.233 138 V HA -0.389 3.731 4.120 -0.000 0.000 0.252 138 V C 2.679 178.781 176.094 0.012 0.000 1.063 138 V CA 2.387 64.689 62.300 0.005 0.000 1.032 138 V CB -1.177 30.648 31.823 0.003 0.000 0.645 138 V HN 0.595 nan 8.190 nan 0.000 0.446 139 Q N 0.138 119.947 119.800 0.015 0.000 1.967 139 Q HA -0.254 4.086 4.340 -0.000 0.000 0.210 139 Q C 2.479 178.486 176.000 0.012 0.000 1.005 139 Q CA 2.306 58.119 55.803 0.017 0.000 0.862 139 Q CB -0.500 28.250 28.738 0.019 0.000 0.939 139 Q HN 0.638 nan 8.270 nan 0.000 0.417 140 R N -0.535 119.970 120.500 0.008 0.000 2.189 140 R HA -0.211 4.129 4.340 -0.000 0.000 0.252 140 R C 2.324 178.626 176.300 0.003 0.000 1.134 140 R CA 2.107 58.209 56.100 0.003 0.000 0.954 140 R CB -0.825 29.473 30.300 -0.004 0.000 0.890 140 R HN 0.156 nan 8.270 nan 0.000 0.443 141 V N 0.308 120.225 119.914 0.005 0.000 2.515 141 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 141 V C 2.237 178.339 176.094 0.013 0.000 1.058 141 V CA 1.392 63.697 62.300 0.009 0.000 1.064 141 V CB -0.350 31.482 31.823 0.014 0.000 0.675 141 V HN 0.280 nan 8.190 nan 0.000 0.461 142 M N -0.442 119.168 119.600 0.017 0.000 2.193 142 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 142 M C 2.162 178.470 176.300 0.013 0.000 1.071 142 M CA 1.279 56.591 55.300 0.020 0.000 1.140 142 M CB -1.050 31.565 32.600 0.025 0.000 1.369 142 M HN 0.424 nan 8.290 nan 0.000 0.423 143 E N 0.500 120.706 120.200 0.011 0.000 2.058 143 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 143 E C 1.515 178.118 176.600 0.004 0.000 0.997 143 E CA 1.724 58.129 56.400 0.008 0.000 0.801 143 E CB -0.229 29.475 29.700 0.007 0.000 0.746 143 E HN 0.515 nan 8.360 nan 0.000 0.450 144 S N -0.418 115.283 115.700 0.002 0.000 2.881 144 S HA 0.166 4.636 4.470 -0.000 0.000 0.228 144 S C 1.313 175.910 174.600 -0.005 0.000 0.965 144 S CA 0.343 58.542 58.200 -0.002 0.000 0.998 144 S CB 0.004 63.203 63.200 -0.002 0.000 0.795 144 S HN 0.443 nan 8.310 nan 0.000 0.518 145 G N 0.003 108.800 108.800 -0.005 0.000 2.176 145 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.253 145 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.253 145 G C 0.349 175.235 174.900 -0.023 0.000 0.979 145 G CA -0.103 44.989 45.100 -0.013 0.000 0.641 145 G HN 1.308 nan 8.290 nan 0.000 0.530 146 A N -0.159 122.653 122.820 -0.014 0.000 2.429 146 A HA 0.618 4.938 4.320 -0.000 0.000 0.242 146 A C 1.250 178.820 177.584 -0.022 0.000 1.088 146 A CA 1.300 53.324 52.037 -0.021 0.000 0.784 146 A CB 0.304 19.316 19.000 0.019 0.000 1.038 146 A HN 0.449 nan 8.150 nan 0.000 0.501 147 K N -0.340 120.019 120.400 -0.067 0.000 2.404 147 K HA 0.309 4.629 4.320 -0.000 0.000 0.194 147 K C 0.467 177.198 176.600 0.218 0.000 1.023 147 K CA 0.764 57.038 56.287 -0.022 0.000 1.094 147 K CB 0.033 32.344 32.500 -0.316 0.000 0.841 147 K HN 1.047 nan 8.250 nan 0.000 0.523 148 G N -0.463 108.468 108.800 0.217 0.000 2.340 148 G HA2 0.512 4.472 3.960 -0.000 0.000 0.298 148 G HA3 0.512 4.472 3.960 -0.000 0.000 0.298 148 G C -1.955 173.052 174.900 0.179 0.000 1.498 148 G CA -0.326 44.910 45.100 0.227 0.000 0.847 148 G HN 0.173 nan 8.290 nan 0.000 0.594 149 A N 0.160 123.039 122.820 0.100 0.000 2.608 149 A HA 0.925 5.245 4.320 -0.000 0.000 0.292 149 A C -1.108 176.474 177.584 -0.004 0.000 1.066 149 A CA -0.430 51.652 52.037 0.075 0.000 0.676 149 A CB 2.133 21.168 19.000 0.058 0.000 1.277 149 A HN 1.146 nan 8.150 nan 0.000 0.413 150 K N 0.622 121.022 120.400 -0.000 0.000 2.523 150 K HA 0.704 5.024 4.320 -0.000 0.000 0.257 150 K C -1.972 174.604 176.600 -0.040 0.000 0.932 150 K CA -0.494 55.710 56.287 -0.137 0.000 0.812 150 K CB 2.387 34.685 32.500 -0.336 0.000 1.326 150 K HN 0.676 nan 8.250 nan 0.000 0.433 151 V N 4.567 124.402 119.914 -0.132 0.000 2.709 151 V HA 0.582 4.702 4.120 -0.000 0.000 0.308 151 V C -0.696 175.341 176.094 -0.094 0.000 1.062 151 V CA -0.801 61.467 62.300 -0.054 0.000 0.901 151 V CB 1.813 33.613 31.823 -0.038 0.000 1.003 151 V HN 0.673 nan 8.190 nan 0.000 0.425 152 I N 3.856 124.423 120.570 -0.006 0.000 2.512 152 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 152 I C -0.871 175.291 176.117 0.074 0.000 1.069 152 I CA -0.716 60.594 61.300 0.017 0.000 1.056 152 I CB 2.244 40.272 38.000 0.046 0.000 1.229 152 I HN 0.288 nan 8.210 nan 0.000 0.429 153 V N 4.967 124.932 119.914 0.085 0.000 2.547 153 V HA 0.374 4.494 4.120 -0.000 0.000 0.299 153 V C 0.662 176.826 176.094 0.117 0.000 1.040 153 V CA -0.343 62.015 62.300 0.096 0.000 0.913 153 V CB 1.859 33.733 31.823 0.085 0.000 0.992 153 V HN 0.961 nan 8.190 nan 0.000 0.449 154 S N 4.234 120.008 115.700 0.124 0.000 2.106 154 S HA 0.389 4.859 4.470 -0.000 0.000 0.185 154 S C 0.590 175.251 174.600 0.101 0.000 1.399 154 S CA 0.368 58.640 58.200 0.119 0.000 1.494 154 S CB -0.212 63.065 63.200 0.128 0.000 0.576 154 S HN 1.145 nan 8.310 nan 0.000 0.391 155 G N -2.616 106.240 108.800 0.093 0.000 2.788 155 G HA2 0.596 4.556 3.960 -0.000 0.000 0.293 155 G HA3 0.596 4.556 3.960 -0.000 0.000 0.293 155 G C -0.428 174.511 174.900 0.066 0.000 1.305 155 G CA -1.021 44.120 45.100 0.068 0.000 1.005 155 G HN 0.590 nan 8.290 nan 0.000 0.496 156 R N -1.644 118.858 120.500 0.004 0.000 3.854 156 R HA -0.143 4.197 4.340 -0.000 0.000 0.430 156 R C 0.316 176.516 176.300 -0.168 0.000 1.068 156 R CA 0.285 56.326 56.100 -0.099 0.000 1.104 156 R CB -1.934 28.356 30.300 -0.017 0.000 1.729 156 R HN 0.575 nan 8.270 nan 0.000 0.533 157 I N 1.582 122.129 120.570 -0.038 0.000 2.943 157 I HA -0.147 4.023 4.170 -0.000 0.000 0.296 157 I C 1.645 177.714 176.117 -0.080 0.000 1.220 157 I CA 2.041 63.340 61.300 -0.003 0.000 1.409 157 I CB 0.074 38.093 38.000 0.032 0.000 1.374 157 I HN 0.585 nan 8.210 nan 0.000 0.545 158 G N 4.509 113.273 108.800 -0.059 0.000 2.159 158 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.256 158 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.256 158 G C 0.949 175.681 174.900 -0.279 0.000 0.977 158 G CA 0.097 45.151 45.100 -0.078 0.000 0.652 158 G HN 1.598 nan 8.290 nan 0.000 0.531 159 G N -1.114 107.212 108.800 -0.790 0.000 2.143 159 G HA2 0.196 4.156 3.960 -0.000 0.000 0.249 159 G HA3 0.196 4.156 3.960 -0.000 0.000 0.249 159 G C 0.894 175.511 174.900 -0.473 0.000 0.981 159 G CA 1.079 45.516 45.100 -1.105 0.000 0.665 159 G HN 2.341 nan 8.290 nan 0.000 0.528 160 A N 0.033 122.664 122.820 -0.314 0.000 2.540 160 A HA 0.505 4.825 4.320 -0.000 0.000 0.239 160 A C 1.255 178.757 177.584 -0.137 0.000 1.061 160 A CA 1.428 53.367 52.037 -0.162 0.000 0.758 160 A CB 0.198 19.134 19.000 -0.106 0.000 0.991 160 A HN 0.705 nan 8.150 nan 0.000 0.502 161 E N 1.218 121.368 120.200 -0.084 0.000 2.085 161 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 161 E C 0.226 176.803 176.600 -0.038 0.000 0.994 161 E CA 0.957 57.325 56.400 -0.054 0.000 0.801 161 E CB 0.045 29.726 29.700 -0.032 0.000 0.743 161 E HN 0.720 nan 8.360 nan 0.000 0.453 162 Q N 0.734 120.513 119.800 -0.034 0.000 2.337 162 Q HA 0.286 4.626 4.340 -0.000 0.000 0.255 162 Q C -0.763 175.226 176.000 -0.018 0.000 0.997 162 Q CA -0.085 55.707 55.803 -0.020 0.000 0.925 162 Q CB 1.284 30.013 28.738 -0.015 0.000 1.212 162 Q HN 0.284 nan 8.270 nan 0.000 0.436 163 A N 4.416 127.233 122.820 -0.005 0.000 2.555 163 A HA 0.104 4.424 4.320 -0.000 0.000 0.233 163 A C 0.464 178.056 177.584 0.014 0.000 1.060 163 A CA 0.592 52.633 52.037 0.008 0.000 0.759 163 A CB 0.454 19.470 19.000 0.026 0.000 0.995 163 A HN 0.791 nan 8.150 nan 0.000 0.506 164 R N -0.278 120.238 120.500 0.026 0.000 3.379 164 R HA 0.770 5.110 4.340 -0.000 0.000 0.189 164 R C -1.166 175.170 176.300 0.061 0.000 1.353 164 R CA -0.636 55.484 56.100 0.035 0.000 0.804 164 R CB 0.958 31.274 30.300 0.027 0.000 1.496 164 R HN 0.592 nan 8.270 nan 0.000 0.465 165 T N 1.408 116.010 114.554 0.078 0.000 4.209 165 T HA 0.070 4.420 4.350 -0.000 0.000 0.319 165 T C -1.731 173.064 174.700 0.158 0.000 0.730 165 T CA -0.544 61.628 62.100 0.120 0.000 0.949 165 T CB 1.243 70.190 68.868 0.131 0.000 1.110 165 T HN 0.282 nan 8.240 nan 0.000 0.470 166 E N 1.653 121.944 120.200 0.150 0.000 2.316 166 E HA 0.436 4.786 4.350 -0.000 0.000 0.275 166 E C -0.307 176.433 176.600 0.233 0.000 1.029 166 E CA -0.181 56.321 56.400 0.171 0.000 0.871 166 E CB 0.590 30.362 29.700 0.121 0.000 1.022 166 E HN 0.529 nan 8.360 nan 0.000 0.418 167 W N 3.421 124.736 121.300 0.025 0.000 2.241 167 W HA 0.584 5.244 4.660 -0.000 0.000 0.642 167 W C -0.149 176.383 176.519 0.022 0.000 1.706 167 W CA 0.971 58.327 57.345 0.019 0.000 0.954 167 W CB -0.331 29.132 29.460 0.006 0.000 3.388 167 W HN 0.623 nan 8.180 nan 0.000 0.722 168 A N 0.166 123.120 122.820 0.224 0.000 2.435 168 A HA 0.399 4.719 4.320 -0.000 0.000 0.686 168 A C -0.648 176.822 177.584 -0.190 0.000 0.138 168 A CA -0.179 51.897 52.037 0.064 0.000 0.024 168 A CB -1.789 17.241 19.000 0.050 0.000 3.974 168 A HN 1.871 nan 8.150 nan 0.000 0.548 169 A N 2.046 124.808 122.820 -0.097 0.000 2.590 169 A HA 0.864 5.184 4.320 -0.000 0.000 0.294 169 A C -0.781 176.789 177.584 -0.022 0.000 1.046 169 A CA 0.556 52.499 52.037 -0.156 0.000 0.684 169 A CB 1.089 19.848 19.000 -0.401 0.000 1.279 169 A HN 2.040 nan 8.150 nan 0.000 0.415 170 Q N 0.176 119.969 119.800 -0.011 0.000 2.456 170 Q HA 0.576 4.916 4.340 -0.000 0.000 0.284 170 Q C 0.127 176.154 176.000 0.045 0.000 1.061 170 Q CA 0.151 55.972 55.803 0.030 0.000 0.799 170 Q CB 2.224 30.984 28.738 0.036 0.000 1.445 170 Q HN 2.830 nan 8.270 nan 0.000 0.411 171 G N 1.919 110.756 108.800 0.060 0.000 2.916 171 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.533 171 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.533 171 G C -0.894 174.061 174.900 0.091 0.000 1.516 171 G CA -0.575 44.579 45.100 0.090 0.000 0.944 171 G HN 0.575 nan 8.290 nan 0.000 0.555 172 R N -0.691 119.890 120.500 0.134 0.000 2.502 172 R HA 0.236 4.576 4.340 -0.000 0.000 0.292 172 R C 0.471 176.703 176.300 -0.114 0.000 0.998 172 R CA 0.559 56.672 56.100 0.023 0.000 1.056 172 R CB 0.370 30.718 30.300 0.080 0.000 0.939 172 R HN 0.782 nan 8.270 nan 0.000 0.411 173 V N 3.709 123.486 119.914 -0.228 0.000 2.656 173 V HA 0.119 4.239 4.120 -0.000 0.000 0.312 173 V C -1.979 173.953 176.094 -0.270 0.000 1.181 173 V CA -1.240 60.915 62.300 -0.242 0.000 1.250 173 V CB 0.852 32.600 31.823 -0.125 0.000 1.468 173 V HN 0.668 nan 8.190 nan 0.000 0.651 174 P HA 0.152 nan 4.420 nan 0.000 0.264 174 P C 0.795 178.035 177.300 -0.099 0.000 1.236 174 P CA 0.366 63.333 63.100 -0.222 0.000 0.811 174 P CB 1.308 32.849 31.700 -0.265 0.000 0.840 175 L N 2.272 123.490 121.223 -0.008 0.000 2.307 175 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 175 L C 2.071 178.963 176.870 0.036 0.000 1.099 175 L CA 0.876 55.736 54.840 0.034 0.000 0.816 175 L CB -0.690 41.369 42.059 0.001 0.000 0.952 175 L HN 0.413 nan 8.230 nan 0.000 0.455 176 H N -0.863 118.181 119.070 -0.044 0.000 2.428 176 H HA -0.061 4.495 4.556 -0.000 0.000 0.296 176 H C 1.077 176.461 175.328 0.093 0.000 1.062 176 H CA 0.783 56.817 56.048 -0.024 0.000 1.350 176 H CB 0.087 29.825 29.762 -0.040 0.000 1.403 176 H HN -0.024 nan 8.280 nan 0.000 0.533 177 T N 1.693 116.352 114.554 0.176 0.000 2.961 177 T HA 0.069 4.419 4.350 -0.000 0.000 0.270 177 T C -0.080 174.721 174.700 0.169 0.000 0.926 177 T CA -0.516 61.668 62.100 0.140 0.000 1.112 177 T CB -0.886 68.020 68.868 0.064 0.000 0.926 177 T HN 0.143 nan 8.240 nan 0.000 0.612 178 L N 7.163 128.515 121.223 0.215 0.000 2.617 178 L HA 0.357 4.697 4.340 -0.000 0.000 0.282 178 L C 1.168 178.055 176.870 0.028 0.000 1.174 178 L CA 0.696 55.607 54.840 0.119 0.000 1.016 178 L CB -0.419 41.637 42.059 -0.005 0.000 1.337 178 L HN 0.792 nan 8.230 nan 0.000 0.460 179 R N 3.197 123.727 120.500 0.051 0.000 1.480 179 R HA -0.108 4.232 4.340 -0.000 0.000 0.033 179 R C 1.322 177.690 176.300 0.113 0.000 0.819 179 R CA 0.871 57.002 56.100 0.053 0.000 3.549 179 R CB -1.334 28.996 30.300 0.049 0.000 0.704 179 R HN 0.499 nan 8.270 nan 0.000 0.583 180 A N 2.507 125.425 122.820 0.164 0.000 1.954 180 A HA -0.199 4.121 4.320 -0.000 0.000 0.222 180 A C 0.821 178.623 177.584 0.364 0.000 1.199 180 A CA 2.317 54.544 52.037 0.317 0.000 0.657 180 A CB -0.634 18.519 19.000 0.256 0.000 0.823 180 A HN 0.833 nan 8.150 nan 0.000 0.463 181 N N -1.577 117.274 118.700 0.251 0.000 2.593 181 N HA -0.122 4.618 4.740 -0.000 0.000 0.269 181 N C -1.077 174.601 175.510 0.280 0.000 1.356 181 N CA 0.832 53.999 53.050 0.196 0.000 0.884 181 N CB -1.437 37.125 38.487 0.124 0.000 0.913 181 N HN 0.469 nan 8.380 nan 0.000 0.497 182 I N 1.617 122.329 120.570 0.236 0.000 2.498 182 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 182 I C -0.006 176.219 176.117 0.179 0.000 1.032 182 I CA -0.883 60.574 61.300 0.262 0.000 1.073 182 I CB 1.801 39.962 38.000 0.269 0.000 1.251 182 I HN 0.309 nan 8.210 nan 0.000 0.426 183 D N 4.952 125.442 120.400 0.150 0.000 2.225 183 D HA 0.201 4.841 4.640 -0.000 0.000 0.248 183 D C -1.312 175.034 176.300 0.076 0.000 1.096 183 D CA 0.103 54.163 54.000 0.099 0.000 0.863 183 D CB 1.089 41.924 40.800 0.058 0.000 1.156 183 D HN 0.302 nan 8.370 nan 0.000 0.450 184 Y N 1.875 122.117 120.300 -0.097 0.000 2.420 184 Y HA 0.617 5.167 4.550 -0.000 0.000 0.334 184 Y C -0.211 175.593 175.900 -0.161 0.000 1.094 184 Y CA -0.493 57.453 58.100 -0.256 0.000 1.126 184 Y CB 1.930 40.197 38.460 -0.320 0.000 1.217 184 Y HN 0.384 nan 8.280 nan 0.000 0.462 185 G N 5.276 113.460 108.800 -1.026 0.000 2.711 185 G HA2 0.416 4.376 3.960 -0.000 0.000 0.288 185 G HA3 0.416 4.376 3.960 -0.000 0.000 0.288 185 G C -2.467 171.964 174.900 -0.782 0.000 1.451 185 G CA -0.564 44.125 45.100 -0.684 0.000 1.186 185 G HN 0.571 nan 8.290 nan 0.000 0.560 186 F N 2.392 121.954 119.950 -0.647 0.000 2.497 186 F HA 0.883 5.410 4.527 -0.000 0.000 0.331 186 F C -0.147 175.538 175.800 -0.191 0.000 1.060 186 F CA -1.138 56.637 58.000 -0.375 0.000 0.989 186 F CB 2.374 41.285 39.000 -0.148 0.000 1.245 186 F HN 0.833 nan 8.300 nan 0.000 0.486 187 A N 5.773 127.747 122.820 -1.410 0.000 2.500 187 A HA 0.494 4.814 4.320 -0.000 0.000 0.291 187 A C -1.604 175.253 177.584 -1.212 0.000 1.048 187 A CA -0.648 50.768 52.037 -1.035 0.000 0.791 187 A CB 0.777 19.483 19.000 -0.490 0.000 1.309 187 A HN 0.885 nan 8.150 nan 0.000 0.397 188 L N 1.424 122.120 121.223 -0.879 0.000 2.440 188 L HA 0.713 5.053 4.340 -0.000 0.000 0.184 188 L C 0.768 177.489 176.870 -0.249 0.000 1.111 188 L CA 1.144 55.740 54.840 -0.408 0.000 0.910 188 L CB 1.245 43.201 42.059 -0.172 0.000 1.455 188 L HN 1.569 nan 8.230 nan 0.000 0.523 189 A N 0.919 123.665 122.820 -0.123 0.000 2.249 189 A HA 0.236 4.556 4.320 -0.000 0.000 0.238 189 A C -0.032 177.508 177.584 -0.073 0.000 1.638 189 A CA -0.589 51.389 52.037 -0.097 0.000 1.716 189 A CB -0.262 18.693 19.000 -0.074 0.000 0.959 189 A HN 0.696 nan 8.150 nan 0.000 0.901 190 R N 0.274 120.729 120.500 -0.075 0.000 2.705 190 R HA 0.318 4.658 4.340 -0.000 0.000 0.264 190 R C 0.492 176.714 176.300 -0.129 0.000 0.988 190 R CA 1.411 57.465 56.100 -0.077 0.000 1.103 190 R CB 0.262 30.523 30.300 -0.065 0.000 0.950 190 R HN 0.537 nan 8.270 nan 0.000 0.427 191 T N -0.606 113.838 114.554 -0.183 0.000 2.570 191 T HA 0.209 4.559 4.350 -0.000 0.000 0.239 191 T C 0.522 175.055 174.700 -0.278 0.000 0.829 191 T CA -0.509 61.386 62.100 -0.342 0.000 1.264 191 T CB 1.190 69.600 68.868 -0.762 0.000 1.546 191 T HN 0.582 nan 8.240 nan 0.000 0.465 192 T N 0.734 115.054 114.554 -0.389 0.000 2.986 192 T HA 0.171 4.521 4.350 -0.000 0.000 0.264 192 T C 0.028 174.700 174.700 -0.047 0.000 0.964 192 T CA -0.047 61.959 62.100 -0.157 0.000 0.895 192 T CB 0.063 68.874 68.868 -0.094 0.000 1.163 192 T HN 0.642 nan 8.240 nan 0.000 0.517 193 Y N 0.351 120.663 120.300 0.020 0.000 2.715 193 Y HA 0.645 5.195 4.550 -0.000 0.000 0.255 193 Y C 0.416 176.329 175.900 0.022 0.000 1.139 193 Y CA -1.568 56.544 58.100 0.020 0.000 1.151 193 Y CB -0.200 38.273 38.460 0.021 0.000 1.201 193 Y HN 0.155 nan 8.280 nan 0.000 0.556 194 G N -0.074 108.794 108.800 0.114 0.000 2.629 194 G HA2 0.029 3.989 3.960 -0.000 0.000 0.686 194 G HA3 0.029 3.989 3.960 -0.000 0.000 0.686 194 G C -1.099 173.856 174.900 0.091 0.000 1.232 194 G CA -0.741 44.434 45.100 0.125 0.000 0.803 194 G HN 0.421 nan 8.290 nan 0.000 0.638 195 V N 1.083 121.042 119.914 0.075 0.000 2.811 195 V HA 0.579 4.699 4.120 -0.000 0.000 0.302 195 V C 0.999 177.159 176.094 0.111 0.000 1.063 195 V CA -0.040 62.299 62.300 0.066 0.000 1.088 195 V CB 0.998 32.861 31.823 0.067 0.000 0.982 195 V HN 0.752 nan 8.190 nan 0.000 0.485 196 L N 3.517 124.798 121.223 0.097 0.000 2.438 196 L HA 0.702 5.042 4.340 -0.000 0.000 0.270 196 L C 0.302 177.234 176.870 0.102 0.000 0.972 196 L CA -0.500 54.412 54.840 0.121 0.000 0.831 196 L CB 1.762 43.903 42.059 0.137 0.000 1.273 196 L HN 0.741 nan 8.230 nan 0.000 0.405 197 G N 1.909 110.814 108.800 0.176 0.000 2.400 197 G HA2 0.591 4.551 3.960 -0.000 0.000 0.301 197 G HA3 0.591 4.551 3.960 -0.000 0.000 0.301 197 G C -0.744 174.261 174.900 0.176 0.000 1.154 197 G CA -0.393 44.869 45.100 0.270 0.000 0.852 197 G HN 0.287 nan 8.290 nan 0.000 0.511 198 V N 2.054 121.971 119.914 0.005 0.000 2.487 198 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 198 V C -0.149 175.961 176.094 0.027 0.000 1.028 198 V CA -0.851 61.449 62.300 0.000 0.000 0.860 198 V CB 1.629 33.398 31.823 -0.090 0.000 0.991 198 V HN 0.719 nan 8.190 nan 0.000 0.427 199 K N 3.183 123.636 120.400 0.089 0.000 2.182 199 K HA 0.878 5.198 4.320 -0.000 0.000 0.262 199 K C -0.548 176.045 176.600 -0.013 0.000 0.957 199 K CA -0.486 55.825 56.287 0.041 0.000 0.842 199 K CB 2.360 35.000 32.500 0.232 0.000 1.099 199 K HN 0.786 nan 8.250 nan 0.000 0.438 200 A N 2.820 125.511 122.820 -0.214 0.000 2.374 200 A HA 0.609 4.929 4.320 -0.000 0.000 0.305 200 A C -1.769 175.712 177.584 -0.171 0.000 1.053 200 A CA -0.653 51.324 52.037 -0.101 0.000 0.726 200 A CB 0.582 19.500 19.000 -0.138 0.000 1.229 200 A HN 0.614 nan 8.150 nan 0.000 0.431 201 Y N 1.511 121.778 120.300 -0.054 0.000 2.350 201 Y HA 0.623 5.173 4.550 -0.000 0.000 0.338 201 Y C -0.124 175.794 175.900 0.029 0.000 0.961 201 Y CA -0.897 57.212 58.100 0.015 0.000 1.100 201 Y CB 1.862 40.334 38.460 0.019 0.000 1.179 201 Y HN 0.518 nan 8.280 nan 0.000 0.454 202 I N 4.581 125.263 120.570 0.187 0.000 2.410 202 I HA 0.199 4.369 4.170 -0.000 0.000 0.286 202 I C -1.065 175.196 176.117 0.239 0.000 1.009 202 I CA -0.792 60.606 61.300 0.163 0.000 1.111 202 I CB 1.251 39.300 38.000 0.083 0.000 1.262 202 I HN 0.401 nan 8.210 nan 0.000 0.443 203 F N 8.369 128.359 119.950 0.066 0.000 2.420 203 F HA 0.588 5.114 4.527 -0.000 0.000 0.352 203 F C -0.872 174.954 175.800 0.043 0.000 1.108 203 F CA -0.878 57.158 58.000 0.060 0.000 1.162 203 F CB 0.567 39.599 39.000 0.053 0.000 1.118 203 F HN 0.200 nan 8.300 nan 0.000 0.510 204 L N 6.567 127.607 121.223 -0.305 0.000 2.406 204 L HA 0.608 4.948 4.340 -0.000 0.000 0.272 204 L C 0.639 177.210 176.870 -0.499 0.000 0.980 204 L CA -0.843 53.772 54.840 -0.374 0.000 0.831 204 L CB 1.142 43.129 42.059 -0.120 0.000 1.253 204 L HN 0.927 nan 8.230 nan 0.000 0.406 205 G N 2.236 110.705 108.800 -0.552 0.000 2.561 205 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.360 205 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.360 205 G C -0.040 174.737 174.900 -0.205 0.000 1.328 205 G CA 1.003 45.896 45.100 -0.344 0.000 0.918 205 G HN 0.806 nan 8.290 nan 0.000 0.542 206 E N -2.979 117.210 120.200 -0.019 0.000 4.296 206 E HA 0.467 4.817 4.350 -0.000 0.000 0.184 206 E C 1.111 177.753 176.600 0.070 0.000 1.198 206 E CA -0.235 56.227 56.400 0.103 0.000 0.767 206 E CB 0.268 30.059 29.700 0.151 0.000 2.656 206 E HN 0.817 nan 8.360 nan 0.000 0.516 207 V N 0.000 119.952 119.914 0.063 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.327 62.300 0.045 0.000 1.235 207 V CB 0.000 31.842 31.823 0.031 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556